PC-Compounds ::= { { id { id cid 16195718 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, element { cl, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 5, value -1 }, { aid 9, value 1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 24, 24 }, aid2 { 24, 9, 9, 23, 11, 11, 8, 12, 27, 21, 29, 13, 18, 22, 16, 13, 14, 15, 17, 25, 16, 26, 17, 28, 20, 21, 20, 22, 23, 30, 31, 32, 24, 33, 34 }, order { single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 18, ltop 10, lbottom 20, right 21, rtop 8, rbottom 31, parity same, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 92208, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 72318, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 72437, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 74128, 10, -4 }, { 64347, 10, -4 }, { 54641, 10, -4 }, { 79128, 10, -4 }, { 78195, 10, -4 }, { 88141, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 59739, 10, -4 }, { 49272, 10, -4 }, { 85294, 10, -4 }, { 87708, 10, -4 }, { 94156, 10, -4 } }, y { { 4817, 10, -3 }, { -1817, 10, -3 }, { -317, 10, -3 }, { 4608, 10, -3 }, { -4817, 10, -3 }, { -4817, 10, -3 }, { -317, 10, -3 }, { 183, 10, -3 }, { -1317, 10, -3 }, { 12762, 10, -4 }, { -4317, 10, -3 }, { -1317, 10, -3 }, { -1817, 10, -3 }, { -1817, 10, -3 }, { -2817, 10, -3 }, { -3317, 10, -3 }, { -2817, 10, -3 }, { 1683, 10, -3 }, { 28854, 10, -4 }, { 26775, 10, -4 }, { 1183, 10, -3 }, { 20194, 10, -4 }, { 3799, 10, -3 }, { 39035, 10, -4 }, { -1507, 10, -3 }, { -3127, 10, -3 }, { -7, 10, -3 }, { -3127, 10, -3 }, { -127, 10, -3 }, { 30924, 10, -4 }, { 1493, 10, -3 }, { 19546, 10, -4 }, { 3285, 10, -3 }, { 37535, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 15, 16 }, aid2 { 13, 14, 15, 17, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 621, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C073B8000400000000000000000000000001000000003000 00000000000000010000001E021C0000000C0FC1904430C082724000A902B47747008204002002 0238A8812076DA48602281D1D180200060908008C9871000000000008000040000200001000008 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloro-1-[(5Z)-5-[[2-(2,4-dinitrophenyl)hydrazino]methyl ene]pyrrol-3-yl]ethanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloro-1-[(5Z)-5-[[(2,4-dinitrophenyl)hydrazo]methyliden e]-3-pyrrolyl]ethanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloro-1-[(5Z)-5-[[2-(2,4-dinitrophenyl)hydraziny l]methylidene]pyrrol-3-yl]ethanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloro-1-[(5Z)-5-[[2-(2,4-dinitrophenyl)hydrazinyl]methy lidene]pyrrol-3-yl]ethanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloranyl-1-[(5Z)-5-[[2-(2,4-dinitrophenyl)hydrazinyl]me thylidene]pyrrol-3-yl]ethanone" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-chloro-1-[(5Z)-5-[[N '-(2,4-dinitrophenyl)hydrazino]methylene]pyrrol-3-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H10ClN5O5/c14-5-13(20)8-3-9(15-6-8)7-16-17-11- 2-1-10(18(21)22)4-12(11)19(23)24/h1-4,6-7,16-17H,5H2/b9-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WLXHTUIBNKAHKN-CLFYSBASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.0370461" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H10ClN5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.70" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NNC=C2C=C(C=N2)C(=O )CCl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NN/C=C\2/C=C(C=N2)C (=O)CCl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 145, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "351.0370461" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }